5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine

C17H21BrN4O — CID 141304935

IUPAC5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine
SMILESCOc1ccc(Cc2nc(Br)cnc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C17H21BrN4O/c1-23-14-6-4-12(5-7-14)9-15-17(21-11-16(18)22-15)20-10-13-3-2-8-19-13/h4-7,11,13,19H,2-3,8-10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyDPGSVVYYHMPPQQ-ZDUSSCGKSA-N
MW377.29 g/mol
LogP3.00
Rot. Bonds6

About 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine

5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine (PubChem CID 141304935) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine
PubChem CID141304935
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine
SMILESCOc1ccc(Cc2nc(Br)cnc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C17H21BrN4O/c1-23-14-6-4-12(5-7-14)9-15-17(21-11-16(18)22-15)20-10-13-3-2-8-19-13/h4-7,11,13,19H,2-3,8-10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyDPGSVVYYHMPPQQ-ZDUSSCGKSA-N
XLogP3.00
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-methoxy-N-(pyrrolidin-2-ylmethyl)pyridin-3-amine
CID 106636193
3-methoxy-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 83833834
2-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 82341654
5-[6-(4-methoxyphenoxy)-5-[[(2S)-pyrrolidin-2-yl]methylamino]pyrazin-2-yl]pyridine-3-carbonitrile
CID 52920361
3-bromo-4-methyl-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106876097
1-[(4-methoxyphenyl)methyl]-3-(pyrrolidin-2-ylmethyl)urea
CID 117235618
2-fluoro-5-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 106638811
5-methoxy-6-methyl-N-(pyrrolidin-2-ylmethyl)pyrimidin-4-amine
CID 83838864
2,4-bis(4-methoxyphenoxy)-N-(pyrrolidin-2-ylmethyl)aniline
CID 66984484
2-N-methyl-3-N-[[(2S)-pyrrolidin-2-yl]methyl]quinoxaline-2,3-diamine
CID 97164706
3-methoxy-N-(pyrrolidin-2-ylmethyl)aniline
CID 75062155
5-bromo-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 62542194

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine?
The IUPAC name of 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine (CID 141304935) is 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine.
What is the SMILES notation for 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine?
The canonical SMILES for 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine is COc1ccc(Cc2nc(Br)cnc2NC[C@@H]2CCCN2)cc1.
What is the InChIKey of 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine?
The InChIKey is DPGSVVYYHMPPQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-23-14-6-4-12(5-7-14)9-15-17(21-11-16(18)22-15)20-10-13-3-2-8-19-13/h4-7,11,13,19H,2-3,8-10H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine?
5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine has a molecular weight of 377.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-methoxyphenyl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrazin-2-amine is sourced from PubChem (CID 141304935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).